3-methyl-3,6-diazabicyclo[3.1.1]heptane

C6H12N2 — CID 21138914

IUPAC3-methyl-3,6-diazabicyclo[3.1.1]heptane
SMILESCN1CC2CC(C1)N2
InChIInChI=1S/C6H12N2/c1-8-3-5-2-6(4-8)7-5/h5-7H,2-4H2,1H3
InChIKeyPWOVIVDQSUNZNN-UHFFFAOYSA-N
MW112.18 g/mol
LogP-0.34
Rot. Bonds

About 3-methyl-3,6-diazabicyclo[3.1.1]heptane

3-methyl-3,6-diazabicyclo[3.1.1]heptane (PubChem CID 21138914) has the molecular formula C6H12N2 and a molecular weight of 112.18 g/mol. Its IUPAC name is 3-methyl-3,6-diazabicyclo[3.1.1]heptane.

Molecular Properties

Compound Name3-methyl-3,6-diazabicyclo[3.1.1]heptane
PubChem CID21138914
Molecular FormulaC6H12N2
Molecular Weight112.18 g/mol
Exact Mass112.10
IUPAC Name3-methyl-3,6-diazabicyclo[3.1.1]heptane
SMILESCN1CC2CC(C1)N2
InChIInChI=1S/C6H12N2/c1-8-3-5-2-6(4-8)7-5/h5-7H,2-4H2,1H3
InChIKeyPWOVIVDQSUNZNN-UHFFFAOYSA-N
XLogP-0.34
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500112.18
LogP ≤ 5-0.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-Methyl-4-(piperidin-4-yl)piperazine
CID 795707
1-(1-Methyl-4-piperidinyl)piperazine
CID 566324
1-(Piperidin-4-yl)-4-(propan-2-yl)piperazine
CID 28283030
1-Ethyl-4-piperidin-4-ylpiperazine
CID 535780
1-[(1-Methylpiperidin-2-yl)methyl]piperazine
CID 4914648
1-(1-Methylpiperidin-3-yl)piperazine
CID 17812503
3-(Azetidin-1-yl)piperidine
CID 53414697
3-Methyl-3,6-diazabicyclo(3.1.1)heptane dihydrochloride
CID 131698274
6-Methyl-3,6-diazabicyclo(3.1.1)heptane dihydrochloride
CID 137347634
1-(Piperidin-4-yl)-4-propylpiperazine
CID 24701624
2-Methyl-1-(1-methylpiperidin-4-yl)piperazine
CID 64936523
1,3'-Bipiperidine
CID 21278309

Frequently Asked Questions

What is the IUPAC name of 3-methyl-3,6-diazabicyclo[3.1.1]heptane?
The IUPAC name of 3-methyl-3,6-diazabicyclo[3.1.1]heptane (CID 21138914) is 3-methyl-3,6-diazabicyclo[3.1.1]heptane.
What is the SMILES notation for 3-methyl-3,6-diazabicyclo[3.1.1]heptane?
The canonical SMILES for 3-methyl-3,6-diazabicyclo[3.1.1]heptane is CN1CC2CC(C1)N2.
What is the InChIKey of 3-methyl-3,6-diazabicyclo[3.1.1]heptane?
The InChIKey is PWOVIVDQSUNZNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12N2/c1-8-3-5-2-6(4-8)7-5/h5-7H,2-4H2,1H3.
What are the key properties of 3-methyl-3,6-diazabicyclo[3.1.1]heptane?
3-methyl-3,6-diazabicyclo[3.1.1]heptane has a molecular weight of 112.18 g/mol, XLogP of -0.34, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-3,6-diazabicyclo[3.1.1]heptane is sourced from PubChem (CID 21138914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).